v2023.05.31

Author: janosh

ADMIN.md

@@ -16,34 +16,13 @@ steps:
 
 ## Initial setup
 
-Install some `conda` tools first:
-
-```sh
-conda install --yes conda-build anaconda-client
-```
-
-Pymatgen uses [invoke](http://pyinvoke.org) to automate releases.
-You will also need sphinx and doc2dash. Install these using:
+Pymatgen uses [`invoke`](http://pyinvoke.org) to automate releases.
+You will also need `sphinx` and `doc2dash`.
 
 ```sh
 pip install --upgrade invoke sphinx doc2dash
 ```
 
-Create environment for py38 using `conda`:
-
-```sh
-conda create --yes -n py38 python=3.8
-```
-
-For each env, install some packages using `conda` followed by dev install
-for `pymatgen`:
-
-```sh
-conda install --yes numpy scipy sympy matplotlib cython
-pip install '.[optional]'
-pip install invoke sphinx doc2dash
-```
-
 Add your PyPI username and password and GITHUB_RELEASE_TOKEN into your
 environment:
 
@@ -58,8 +37,7 @@ these each time.
 
 ### Machine-specific issues
 
-The above instructions are general, but there are some known issues that
-are machine-specific:
+The above instructions are general, but some known issues are machine-specific:
 
 - Installing lxml via pip required <span
   class="title-ref">STATIC_DEPS=true pip install lxml</span> on macOS

CHANGES.rst

@@ -1,6 +1,39 @@
 Change log
 ==========
 
+v2023.5.31
+----------
+- Breaking: Default ``user_potcar_settings`` to ``{"W": "W_sv"}`` in all input sets if ``user_potcar_functional == "PBE_54"`` `#3022 <https://github.com/materialsproject/pymatgen/pull/3022>`_
+- Unignore ``ruff`` ``PD011`` `#3020 <https://github.com/materialsproject/pymatgen/pull/3020>`_
+- Tweak variable names `#3019 <https://github.com/materialsproject/pymatgen/pull/3019>`_
+- MaterialsProjectCompatibility issue silencable deprecation warning `#3017 <https://github.com/materialsproject/pymatgen/pull/3017>`_
+- Optimize cython find_points_in _spheres `#3015 <https://github.com/materialsproject/pymatgen/pull/3015>`_
+- Cp2k 2.0 `#2672 <https://github.com/materialsproject/pymatgen/pull/2672>`_
+- Added methods to compute and compare DOS fingerprints `#2772 <https://github.com/materialsproject/pymatgen/pull/2772>`_
+- Breaking: Overhaul ``class PymatgenTest`` `#3014 <https://github.com/materialsproject/pymatgen/pull/3014>`_
+- Fix ``ValueError`` when ``structure.selective_dynamics`` has type ``np.array`` `#3012 <https://github.com/materialsproject/pymatgen/pull/3012>`_
+- Clean up `#3010 <https://github.com/materialsproject/pymatgen/pull/3010>`_
+- Update ``.pytest-split-durations`` `#3005 <https://github.com/materialsproject/pymatgen/pull/3005>`_
+- Lookup ``MPRester`` API key in settings if ``None`` provided as arg `#3004 <https://github.com/materialsproject/pymatgen/pull/3004>`_
+- Support writing structures to compressed JSON (.json.gz .json.bz2 .json.xz .json.lzma) `#3003 <https://github.com/materialsproject/pymatgen/pull/3003>`_
+- Add LightStructureEnvironments.from_structure_environments() fallback value if ``ce_and_neighbors`` is None `#3002 <https://github.com/materialsproject/pymatgen/pull/3002>`_
+- ``Species`` parse oxi state from symbol str `#2998 <https://github.com/materialsproject/pymatgen/pull/2998>`_
+- Re-export ``SiteCollection`` + ``DummySpecies`` from ``pymatgen.core`` `#2995 <https://github.com/materialsproject/pymatgen/pull/2995>`_
+- Orbital-resolved icohplist `#2993 <https://github.com/materialsproject/pymatgen/pull/2993>`_
+- Hide all type-hint-only imports behind ``if TYPE_CHECKING`` `#2992 <https://github.com/materialsproject/pymatgen/pull/2992>`_
+- Add type hints for ``pymatgen.io.ase`` module `#2991 <https://github.com/materialsproject/pymatgen/pull/2991>`_
+- Enable ruff doc rules in CI `#2990 <https://github.com/materialsproject/pymatgen/pull/2990>`_
+- Suspected Typo Fix in ``pymatgen.io.vasp.optics`` `#2989 <https://github.com/materialsproject/pymatgen/pull/2989>`_
+- Doc strings `#2987 <https://github.com/materialsproject/pymatgen/pull/2987>`_
+- Fix average error `#2986 <https://github.com/materialsproject/pymatgen/pull/2986>`_
+- Drop deprecated SubstrateAnalyzer + ZSLGenerator reexports `#2981 <https://github.com/materialsproject/pymatgen/pull/2981>`_
+- Breaking: Default ``user_potcar_settings`` to ``{"W": "W_sv"}`` in all input sets if ``user_potcar_functional == "PBE_54"`` (#3022) `#3022 <https://github.com/materialsproject/pymatgen/pull/3022>`_
+- fix unwanted x margins in get_elt_projected_plots_color (closes #562) `#562 <https://github.com/materialsproject/pymatgen/issues/562>`_
+- Add LightStructureEnvironments.from_structure_environments() fallback value if ``ce_and_neighbors`` is None (#3002) `#2756 <https://github.com/materialsproject/pymatgen/issues/2756>`_
+- add doc str explaining need for class ElementBase (closes #2999) `#2999 <https://github.com/materialsproject/pymatgen/issues/2999>`_
+- Update docs. `3e3c31c <https://github.com/materialsproject/pymatgen/commit/3e3c31c8d342c84f2c6bbb961c321e458b9accb9>`_
+- ruff set isort.split-on-trailing-comma = false `c0ec534 <https://github.com/materialsproject/pymatgen/commit/c0ec53452c3dc87c6cca5edc1c6b2b6218f15569>`_
+
 v2023.5.10
 ----------
 * Fix mem leak in pbc_shortest_vector cython code. (@stichri)